methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate

C25H22FN5O3 — CID 156830293

IUPACmethyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ncccc2F)C(=O)c2ccc3nc(N)c(C)cc3c2)nc1
InChIInChI=1S/C25H22FN5O3/c1-15-10-18-11-16(6-8-21(18)30-23(15)27)24(32)31(14-22-20(26)4-3-9-28-22)13-19-7-5-17(12-29-19)25(33)34-2/h3-12H,13-14H2,1-2H3,(H2,27,30)
InChIKeyMLFXUSUEBIMSQT-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.68
Rot. Bonds6

About methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate

methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 156830293) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
PubChem CID156830293
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Namemethyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ncccc2F)C(=O)c2ccc3nc(N)c(C)cc3c2)nc1
InChIInChI=1S/C25H22FN5O3/c1-15-10-18-11-16(6-8-21(18)30-23(15)27)24(32)31(14-22-20(26)4-3-9-28-22)13-19-7-5-17(12-29-19)25(33)34-2/h3-12H,13-14H2,1-2H3,(H2,27,30)
InChIKeyMLFXUSUEBIMSQT-UHFFFAOYSA-N
XLogP3.68
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate (CID 156830293) is methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(Cc2ncccc2F)C(=O)c2ccc3nc(N)c(C)cc3c2)nc1.
What is the InChIKey of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is MLFXUSUEBIMSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-15-10-18-11-16(6-8-21(18)30-23(15)27)24(32)31(14-22-20(26)4-3-9-28-22)13-19-7-5-17(12-29-19)25(33)34-2/h3-12H,13-14H2,1-2H3,(H2,27,30).
What are the key properties of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 156830293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).